Table 1: Energy of collapsed and circular (n,n) tubes(relative to graphite)
|
(n,n) | Atoms | R(å) | Ecircular | Ecollapsed | (n,n) | Atoms | R(å) | Ecircular | Ecollapsed
|
|
10 | 40 | 6.73 | 2.5418 | | 50 | 200 | 33.66 | 1.3793 | 1.3251
|
|
11 | 44 | 7.41 | 2.3366 | | 60 | 240 | 40.39 | 1.3641 | 1.2353
|
|
12 | 48 | 8.08 | 2.1790 | | 70 | 280 | 47.13 | 1.3550 | 1.1715
|
|
13 | 52 | 8.75 | 2.0556 | | 80 | 320 | 53.86 | 1.3490 | 1.1232
|
|
14 | 56 | 9.43 | 1.9571 | | 90 | 360 | 60.59 | 1.3450 | 1.0858
|
|
15 | 60 | 10.10 | 1.8773 | | 100 | 400 | 67.32 | 1.3420 | 1.0559
|
|
16 | 64 | 10.77 | 1.8117 | | 110 | 440 | 74.05 | 1.3399 | 1.0313
|
|
17 | 68 | 11.44 | 1.7572 | 2.4340 | 120 | 480 | 80.79 | 1.3383 | 1.0109
|
|
18 | 72 | 12.12 | 1.7115 | 2.3293 | 130 | 520 | 87.52 | 1.3372 | 0.9939
|
|
19 | 76 | 12.79 | 1.6726 | 2.2369 | 140 | 560 | 94.25 | 1.3361 | 0.9791
|
|
20 | 80 | 13.46 | 1.6394 | 2.1553 | 150 | 600 | 100.98 | 1.3354 | 0.9659
|
|
30 | 120 | 20.20 | 1.4678 | 1.6847 | 160 | 640 | 107.72 | 1.3348 | 0.9552
|
|
40 | 160 | 26.93 | 1.4074 | 1.4600 | 170 | 680 | 114.45 | 1.3341 | 0.9452
|
|
41 | 164 | 27.60 | 1.4036 | 1.4435 | 180 | 720 | 121.18 | 1.3337 | 0.9362
|
|
42 | 168 | 28.28 | 1.4002 | 1.4278 | 190 | 760 | 127.91 | 1.3332 | 0.9284
|
|
43 | 172 | 28.95 | 1.3969 | 1.4128 | 200 | 800 | 134.65 | 1.3326 | 0.9211
|
|
44 | 176 | 29.62 | 1.3939 | 1.3987 | 210 | 840 | 141.38 | 1.3324 | 0.9146
|
|
45 | 180 | 30.30 | 1.3910 | 1.3849 | 220 | 880 | 148.11 | 1.3321 | 0.9088
|
|
46 | 184 | 30.97 | 1.3884 | 1.3720 | 230 | 920 | 154.84 | 1.3318 | 0.9035
|
|
47 | 188 | 31.64 | 1.3859 | 1.3594 | 240 | 960 | 161.57 | 1.3318 | 0.8984
|
|
48 | 192 | 32.31 | 1.3836 | 1.3476 | 250 | 1000 | 168.31 | 1.3317 | 0.8943
|
|
49 | 196 | 32.99 | 1.3814 | 1.3361 | | |
|
Table 2: Energy of collapsed and circular (n,0) tubes(relative to graphite)
|
(n,0) | Atoms | R(å) | Ecircular | Ecollapsed | (n,0) | Atoms | R(å) | Ecircular | Ecollapsed
|
|
10 | 40 | 3.89 | 4.7507 | | 77 | 308 | 29.93 | 1.3926 | 1.3968
|
|
20 | 80 | 7.77 | 2.2446 | | 78 | 312 | 30.32 | 1.3910 | 1.3898
|
|
21 | 84 | 8.16 | 2.1614 | | 79 | 316 | 30.71 | 1.3894 | 1.3816
|
|
22 | 88 | 8.55 | 2.0890 | | 80 | 320 | 31.09 | 1.3879 | 1.3743
|
|
23 | 92 | 8.94 | 2.0255 | | 90 | 360 | 34.98 | 1.3757 | 1.3098
|
|
24 | 96 | 9.33 | 1.9697 | | 100 | 400 | 38.87 | 1.3669 | 1.2586
|
|
25 | 100 | 9.72 | 1.9203 | | 110 | 440 | 42.76 | 1.3604 | 1.2163
|
|
26 | 104 | 10.11 | 1.8763 | | 120 | 480 | 46.64 | 1.3555 | 1.1818
|
|
27 | 108 | 10.49 | 1.8371 | | 130 | 520 | 50.53 | 1.3516 | 1.1517
|
|
28 | 112 | 10.88 | 1.8019 | 2.5316 | 140 | 560 | 54.42 | 1.3486 | 1.1262
|
|
29 | 116 | 11.27 | 1.7702 | 2.4623 | 150 | 600 | 58.30 | 1.3461 | 1.1042
|
|
30 | 120 | 11.66 | 1.7416 | 2.3980 | 160 | 640 | 62.19 | 1.3441 | 1.0850
|
|
40 | 160 | 15.55 | 1.5623 | 1.9563 | 170 | 680 | 66.08 | 1.3424 | 1.0683
|
|
50 | 200 | 19.43 | 1.4788 | 1.7217 | 180 | 720 | 69.96 | 1.3410 | 1.0532
|
|
60 | 240 | 23.32 | 1.4333 | 1.5672 | 190 | 760 | 73.85 | 1.3398 | 1.0392
|
|
70 | 280 | 27.21 | 1.4058 | 1.4567 | 200 | 800 | 77.74 | 1.3388 | 1.0270
|
|
71 | 284 | 27.60 | 1.4037 | 1.4476 | 210 | 840 | 81.62 | 1.3380 | 1.0160
|
|
72 | 288 | 27.99 | 1.4016 | 1.4384 | 220 | 880 | 85.51 | 1.3372 | 1.0062
|
|
73 | 292 | 28.37 | 1.3997 | 1.4298 | 230 | 920 | 89.40 | 1.3366 | 0.9971
|
|
74 | 296 | 28.76 | 1.3978 | 1.4213 | 240 | 960 | 93.28 | 1.3360 | 0.9884
|
|
75 | 300 | 29.15 | 1.3960 | 1.4129 | 250 | 1000 | 97.17 | 1.3355 | 0.9808
|
|
76 | 304 | 29.54 | 1.3942 | 1.4047 | | |
|
Table 3: Energy of collapsed and circular (2n,n) tubes
|
(2n,n) | Atoms | R(å) | Ecircular | Ecollapsed
|
|
5 | 140 | 5.14 | 3.3639 |
|
|
10 | 280 | 10.28 | 1.8579 |
|
|
11 | 308 | 11.31 | 1.7672 | 2.4559
|
|
12 | 336 | 12.34 | 1.6979 | 2.2969
|
|
13 | 364 | 13.37 | 1.6438 | 2.1660
|
|
14 | 392 | 14.40 | 1.6008 | 2.0572
|
|
15 | 420 | 15.43 | 1.5660 | 1.9660
|
|
20 | 560 | 20.57 | 1.4629 | 1.6690
|
|
25 | 700 | 25.71 | 1.4149 | 1.4938
|
|
26 | 728 | 26.74 | 1.4085 | 1.4664
|
|
27 | 756 | 27.77 | 1.4028 | 1.4415
|
|
28 | 784 | 28.79 | 1.3976 | 1.4182
|
|
29 | 812 | 29.82 | 1.3930 | 1.3961
|
|
30 | 840 | 30.85 | 1.3888 | 1.3757
|
|
35 | 980 | 35.99 | 1.3731 | 1.2917 |